N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide

C19H29N5O6 — CID 174470165

IUPACN-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
SMILESCCOCn1c(NC(=O)CO)nc2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C
InChIInChI=1S/C19H29N5O6/c1-5-30-11-24-15-16(21-18(24)20-14(27)10-25)22(4)19(29)23(17(15)28)9-7-6-8-12(2)13(3)26/h12,25H,5-11H2,1-4H3,(H,20,21,27)/t12-/m1/s1
InChIKeyIASARAWWYWNMJI-GFCCVEGCSA-N
MW423.47 g/mol
LogP0.22
Rot. Bonds11

About N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide

N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide (PubChem CID 174470165) has the molecular formula C19H29N5O6 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
PubChem CID174470165
Molecular FormulaC19H29N5O6
Molecular Weight423.47 g/mol
Exact Mass423.21
IUPAC NameN-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide
SMILESCCOCn1c(NC(=O)CO)nc2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C
InChIInChI=1S/C19H29N5O6/c1-5-30-11-24-15-16(21-18(24)20-14(27)10-25)22(4)19(29)23(17(15)28)9-7-6-8-12(2)13(3)26/h12,25H,5-11H2,1-4H3,(H,20,21,27)/t12-/m1/s1
InChIKeyIASARAWWYWNMJI-GFCCVEGCSA-N
XLogP0.22
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073
7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-8-sulfanylidene-9H-purine-2,6-dione
CID 141061087
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
CID 69153971
7-(ethoxymethyl)-1-(5-hydroxyhexyl)-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
CID 22499121
8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 11576919
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
ethyl 5-[7-(ethoxymethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 151846663
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 10150076
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941

Frequently Asked Questions

What is the IUPAC name of N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide?
The IUPAC name of N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide (CID 174470165) is N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide.
What is the SMILES notation for N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide?
The canonical SMILES for N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide is CCOCn1c(NC(=O)CO)nc2c1c(=O)n(CCCC[C@@H](C)C(C)=O)c(=O)n2C.
What is the InChIKey of N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide?
The InChIKey is IASARAWWYWNMJI-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29N5O6/c1-5-30-11-24-15-16(21-18(24)20-14(27)10-25)22(4)19(29)23(17(15)28)9-7-6-8-12(2)13(3)26/h12,25H,5-11H2,1-4H3,(H,20,21,27)/t12-/m1/s1.
What are the key properties of N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide?
N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide has a molecular weight of 423.47 g/mol, XLogP of 0.22, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(ethoxymethyl)-3-methyl-1-[(5R)-5-methyl-6-oxoheptyl]-2,6-dioxopurin-8-yl]-2-hydroxyacetamide is sourced from PubChem (CID 174470165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).